MMsINC Database Search


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MMsINC code: MMs01132785

Type: Neutral
Formula: C₂₁H₂₆FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(NC(=O)CCCC)ccc1N(C)C

InChI:

InChI=1/C21H26FN3O2/c1-4-5-6-20(26)24-17-11-12-19(25(2)3)18(13-17)21(27)23-14-15-7-9-16(22)10-8-15/h7-13H,4-6,14H2,1-3H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.137 kcal/mol

Physical Properties
Molecular Weight: 371.456 g/mol	logS: -4.96296	SlogP: 4.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0780287	Sterimol/B1: 3.18776	Sterimol/B2: 4.06258	Sterimol/B3: 4.43928
Sterimol/B4: 8.99069	Sterimol/L: 16.8753

Surface and Volume Properties
Accessible surface: 692.032	Positive charged surface: 487.789	Negative charged surface: 204.243	Volume: 369.125
Hydrophobic surface: 595.381	Hydrophilic surface: 96.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.